3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C19H14FN3S2 — CID 2060531

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14FN3S2/c20-15-10-8-14(9-11-15)13-25-19-22-21-18(17-7-4-12-24-17)23(19)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyYOKUKCPTNXIFCX-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.43
Rot. Bonds5

About 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2060531) has the molecular formula C19H14FN3S2 and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2060531
Molecular FormulaC19H14FN3S2
Molecular Weight367.47 g/mol
Exact Mass367.06
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14FN3S2/c20-15-10-8-14(9-11-15)13-25-19-22-21-18(17-7-4-12-24-17)23(19)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyYOKUKCPTNXIFCX-UHFFFAOYSA-N
XLogP5.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 2060531) is 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is Fc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is YOKUKCPTNXIFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3S2/c20-15-10-8-14(9-11-15)13-25-19-22-21-18(17-7-4-12-24-17)23(19)16-5-2-1-3-6-16/h1-12H,13H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 367.47 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2060531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).